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19f93009c1
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Implemented and documented has_id, id_count, and id_name
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2022-10-25 19:51:08 -05:00 |
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e68efc039f
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Resolved merging conflicts in three files
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2022-10-25 14:37:33 -05:00 |
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8c5ebb3942
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Edit to make auto-merging easier
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2022-10-25 08:34:48 -05:00 |
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dfaff2dc9a
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Pre-emptive edits to ease auto-merging
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2022-10-25 08:30:21 -05:00 |
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2b8d6fc4d9
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Merge pull request #3485 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-10-24 18:23:52 -04:00 |
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d313179917
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add compatibility to VTK version 9.0 and above
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2022-10-24 16:25:10 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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0146a19ed3
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silence unrecognized pragma warnings
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2022-10-24 15:42:17 -04:00 |
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27b37ebad0
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Merge pull request #3495 from akohlmey/update-email
Update contact email address in LAMMPS sources
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2022-10-24 13:49:31 -04:00 |
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3fe18c70ad
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Merge pull request #3497 from jrgissing/bond/react-create_atoms_error_check
Bond/react: create atoms error check
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2022-10-24 13:17:28 -04:00 |
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ffa0460ca0
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-24 11:53:19 -05:00 |
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463ff1499c
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Added reminder to fortran/lammps.f90 in sync with tools/swig/lammps.i
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2022-10-24 11:52:51 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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a7d55526e8
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update developer info
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2022-10-24 11:06:32 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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43bd7cfaf4
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Merge pull request #3498 from schererc/develop
Update pair_threebody_table.cpp
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2022-10-24 10:24:45 -04:00 |
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b939ea55f6
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allow -kokkos on g 0 without GPU support, report GPUs only if ngpu > 0
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2022-10-24 05:05:49 -04:00 |
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785b46e57b
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Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation
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2022-10-24 01:00:48 -05:00 |
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1e2ffe6cb7
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must bootstrap centos 7 from dockerhub now
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2022-10-22 22:58:16 -04:00 |
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7aea2b8840
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update Plumed download to version 2.8.1
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2022-10-22 22:57:53 -04:00 |
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2aa1dfa6d6
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replace one more suffix
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2022-10-22 22:28:12 -04:00 |
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cd621e74f5
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it is safer to do a >= comparison instead of == for floating point numbers
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2022-10-22 15:03:37 -04:00 |
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94627b3ef7
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remove redundant curly braces
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2022-10-22 14:54:53 -04:00 |
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b96028eaf2
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Update pair_threebody_table.cpp
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
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2022-10-22 16:38:37 +02:00 |
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01a0cb35a3
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modernize calls to access the list of fixes in the Modify class
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2022-10-22 08:20:16 -04:00 |
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43e3dc7a9e
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use inline insertion sort for short array
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2022-10-22 08:10:00 -04:00 |
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d038b049c9
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-22 08:09:23 -04:00 |
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5725e3cb1d
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silence compiler warning about not copying the final null byte
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2022-10-22 08:08:16 -04:00 |
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4f507b36da
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Update fix_bond_react.rst
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2022-10-22 00:25:00 -04:00 |
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007e6ffd95
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-22 00:16:22 -04:00 |
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165b6b4ba3
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add workaround for missing links to fortran functions in sphinx output
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2022-10-21 18:55:16 -04:00 |
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b5cd834c8f
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small sphinx tweaks. require sphinx 5.2 or later.
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2022-10-21 18:37:16 -04:00 |
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2275281c2e
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Fixed double-colon "feature" in sphinx documetnation (theme.css)
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2022-10-21 15:52:39 -05:00 |
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6d8539e74f
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tweak for portability
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2022-10-21 15:42:11 -04:00 |
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1d69e93330
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make Linux behavior default for loading Python shared lib
This adds portability to platforms like FreeBSD
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2022-10-21 15:32:55 -04:00 |
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caeaeb5d33
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Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
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2022-10-21 15:31:41 -04:00 |
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a8670f1ce9
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Fixed potential inconsistency in lmp_error
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2022-10-21 13:44:39 -05:00 |
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fe09f1209e
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Fixed spacing
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2022-10-21 12:41:07 -05:00 |
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3c936d5a2b
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Fixed extract_atom doc
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2022-10-21 12:16:57 -05:00 |
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3cef658789
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Added ":to:" fields to Fortran.rst; edits to :r's for consistency
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2022-10-21 12:10:00 -05:00 |
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6bb3ae83fd
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Fixed typo in Manual.rst
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2022-10-21 10:59:48 -05:00 |
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337d3f0760
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Made module references more uniform
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2022-10-21 10:58:05 -05:00 |
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5c4bb611d1
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find cythonize executable on recent FreeBSD versions
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2022-10-21 11:25:13 -04:00 |
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ed7d608919
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Fixed hyperlinks to LIBLAMMPS in Fortran.rst
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2022-10-21 09:53:07 -05:00 |
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4d2661433f
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try to make more portable (in case this ever gets ported to windows)
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2022-10-21 09:28:46 -04:00 |
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ef83f78e1e
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add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
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2022-10-21 09:28:15 -04:00 |
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12baf65d7a
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correct implementation of quartic potential in pair style list
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2022-10-21 02:25:40 -04:00 |
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b6287a0fe6
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Tweaks to Fortran docs
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2022-10-21 00:34:24 -05:00 |
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7ce04c8fe1
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Fixed spacing on type lammps fields
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2022-10-21 00:09:17 -05:00 |
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112d616e57
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unit tests for has_style, style_count, and style_name; added them to docs
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2022-10-20 23:22:43 -05:00 |
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